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Molecule
2-Bromo-3,3,3-Trifluoro-1-Propene
CAS: 1514-82-5 · C3H2BrF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1514-82-5
- Molecular Formula
- C3H2BrF3
- Molecular Mass
- 174.95 g/mol
Identifiers
CAS Registry Number
1514-82-5
SMILES
C=C(Br)C(F)(F)F
InChI Key
QKBKGNDTLQFSEU-UHFFFAOYSA-N
InChI
InChI=1S/C3H2BrF3/c1-2(4)3(5,6)7/h1H2
Names and Synonyms
- 2-Bromo-3,3,3-Trifluoro-1-Propene Systematic Name
- 1-Propene, 2-bromo-3,3,3-trifluoro- Synonym
- Propene, 2-bromo-3,3,3-trifluoro- Synonym
- 2-Bromo-3,3,3-trifluoro-1-propene Synonym
- 2-Bromo-3,3,3-trifluoropropene Synonym
- 3,3,3-Trifluoro-2-bromopropene Synonym
- NSC 117350 Synonym
- Halon 1323 Synonym
- R 1233XfB Synonym
- R 1233xfB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.95 g/mol | CAS Common Chemistry |
| 174.94699999999997 g/mol | RDKit | |
| 174.947 g/mol | RDKit | |
| Boiling Point | 33.0-33.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(Br)=C | CAS Common Chemistry |
| InChI | InChI=1S/C3H2BrF3/c1-2(4)3(5,6)7/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QKBKGNDTLQFSEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-3,3,3-trifluoro-1-propene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4573 | RDKit |
| 2.68 | chempirical lib | |
| Molar Refractivity | 24.121999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 173.929196824 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 174.95 g/mol. Edit any field — others recompute live.
